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The Influece of atoms-in-molecules methods on shared-electron distribution indices and domain averaged fermi holes

The effect of using different methods to obtain Atoms in Molecules (AIM) on the Shared-Electron Distribution Indices (SEDI) and Domain Averaged Fermi Holes (DAFH) is examined using a test set of diatomic molecules. Use of Bader’s binary AIM model gives significantly different SEDI as a function of internuclear distances than do self consistent Hirshfeld based AIM models. DAFH eigenvectors remain very similar for all AIM among the different methods. The corresponding eigenvalues are found to differ significantly although the sums of complementary eigenvalues show only relatively small changes. The choice of a binary division of molecular space into AIM domains is found to lead to extra structure in SEDI curves, but this probably has limited chemical significance

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Author: Bultinck, Patrick
Date: 2010 July 5
Abstract: The effect of using different methods to obtain Atoms in Molecules (AIM) on the Shared-Electron Distribution Indices (SEDI) and Domain Averaged Fermi Holes (DAFH) is examined using a test set of diatomic molecules. Use of Bader’s binary AIM model gives significantly different SEDI as a function of internuclear distances than do self consistent Hirshfeld based AIM models. DAFH eigenvectors remain very similar for all AIM among the different methods. The corresponding eigenvalues are found to differ significantly although the sums of complementary eigenvalues show only relatively small changes. The choice of a binary division of molecular space into AIM domains is found to lead to extra structure in SEDI curves, but this probably has limited chemical significance
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Citation: Bultinck, P. (2010). The Influece of atoms-in-molecules methods on shared-electron distribution indices and domain averaged fermi holes. A ’IX Girona Seminar’. Girona: Universitat. [Consulta 3 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1683
Document access: http://hdl.handle.net/10256.1/1683
Language: eng
Publisher: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Collection: IX Girona Seminar
Rights: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
Rights URI: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Subject: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Title: The Influece of atoms-in-molecules methods on shared-electron distribution indices and domain averaged fermi holes
Type: info:eu-repo/semantics/lecture
Repository: DUGiMedia

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